GENERAL INFO

Title: /Diphenylmethane Diphenylmethane_0_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432554
Program: Gaussian 09 AM64L-G09RevB.01
Author: Rodríguez Jiménez, Álvaro Manuel
Formula: C13H12
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -502.374903229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1817 0.1888 -0.2070 0.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0621 -70.8994 -72.9210 -1.6755 0.1019 4.4277

JOB |

Energies

Energy Value Units
SCF Done: -502.374903229 Eh
Zero-point correction 0.206848 Eh
Thermal correction to Energy 0.217310 Eh
Thermal correction to Enthalpy 0.218254 Eh
Thermal correction to Gibbs Free Energy 0.168763 Eh
Sum of electronic and zero-point Energies -502.168055 Eh
Sum of electronic and thermal Energies -502.157593 Eh
Sum of electronic and thermal Enthalpies -502.156649 Eh
Sum of electronic and thermal Free Energies -502.206140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1817 0.1888 -0.2070 0.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0621 -70.8994 -72.9210 -1.6755 0.1018 4.4277

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